4-methyl-3H-1,4-benzodiazepin-5-one

C10H10N2O — CID 71373057

IUPAC4-methyl-3H-1,4-benzodiazepin-5-one
SMILESCN1CC=Nc2ccccc2C1=O
InChIInChI=1S/C10H10N2O/c1-12-7-6-11-9-5-3-2-4-8(9)10(12)13/h2-6H,7H2,1H3
InChIKeyHXHIWKVJVURLAW-UHFFFAOYSA-N
MW174.20 g/mol
LogP1.47
Rot. Bonds

About 4-methyl-3H-1,4-benzodiazepin-5-one

4-methyl-3H-1,4-benzodiazepin-5-one (PubChem CID 71373057) has the molecular formula C10H10N2O and a molecular weight of 174.20 g/mol. Its IUPAC name is 4-methyl-3H-1,4-benzodiazepin-5-one.

Molecular Properties

Compound Name4-methyl-3H-1,4-benzodiazepin-5-one
PubChem CID71373057
Molecular FormulaC10H10N2O
Molecular Weight174.20 g/mol
Exact Mass174.08
IUPAC Name4-methyl-3H-1,4-benzodiazepin-5-one
SMILESCN1CC=Nc2ccccc2C1=O
InChIInChI=1S/C10H10N2O/c1-12-7-6-11-9-5-3-2-4-8(9)10(12)13/h2-6H,7H2,1H3
InChIKeyHXHIWKVJVURLAW-UHFFFAOYSA-N
XLogP1.47
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.20
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-3H-1,4-benzodiazepin-5-one?
The IUPAC name of 4-methyl-3H-1,4-benzodiazepin-5-one (CID 71373057) is 4-methyl-3H-1,4-benzodiazepin-5-one.
What is the SMILES notation for 4-methyl-3H-1,4-benzodiazepin-5-one?
The canonical SMILES for 4-methyl-3H-1,4-benzodiazepin-5-one is CN1CC=Nc2ccccc2C1=O.
What is the InChIKey of 4-methyl-3H-1,4-benzodiazepin-5-one?
The InChIKey is HXHIWKVJVURLAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O/c1-12-7-6-11-9-5-3-2-4-8(9)10(12)13/h2-6H,7H2,1H3.
What are the key properties of 4-methyl-3H-1,4-benzodiazepin-5-one?
4-methyl-3H-1,4-benzodiazepin-5-one has a molecular weight of 174.20 g/mol, XLogP of 1.47, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3H-1,4-benzodiazepin-5-one is sourced from PubChem (CID 71373057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).